4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C18H16BrN3O — CID 1286562

IUPAC4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccccc2Br)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H16BrN3O/c1-13-17(20-12-14-8-6-7-11-16(14)19)18(23)22(21(13)2)15-9-4-3-5-10-15/h3-12H,1-2H3/b20-12+
InChIKeySMUCIGNHIUVYNN-UDWIEESQSA-N
MW370.25 g/mol
LogP4.00
Rot. Bonds3

About 4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 1286562) has the molecular formula C18H16BrN3O and a molecular weight of 370.25 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID1286562
Molecular FormulaC18H16BrN3O
Molecular Weight370.25 g/mol
Exact Mass369.05
IUPAC Name4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccccc2Br)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H16BrN3O/c1-13-17(20-12-14-8-6-7-11-16(14)19)18(23)22(21(13)2)15-9-4-3-5-10-15/h3-12H,1-2H3/b20-12+
InChIKeySMUCIGNHIUVYNN-UDWIEESQSA-N
XLogP4.00
TPSA39.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
4-[(2-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 710097
1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one
CID 690763
4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3531138
4-[(3-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1098360
4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4045753
4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3526394
4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 56689092
4-(1,2-dihydroacenaphthylen-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1099344
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate
CID 139070005
4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 768004
copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)
CID 139200657

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 1286562) is 4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/c2ccccc2Br)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is SMUCIGNHIUVYNN-UDWIEESQSA-N. The full InChI is InChI=1S/C18H16BrN3O/c1-13-17(20-12-14-8-6-7-11-16(14)19)18(23)22(21(13)2)15-9-4-3-5-10-15/h3-12H,1-2H3/b20-12+.
What are the key properties of 4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 370.25 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 1286562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).